1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol

C17H14N2O3 — CID 135402545

IUPAC1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2ccccc2)=C(O)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O3/c18-17-16(11-4-2-1-3-5-11)13(20)9-19(17)12-6-7-14-15(8-12)22-10-21-14/h1-8,18,20H,9-10H2/b18-17-
InChIKeyANJDTJVGOTZACW-ZCXUNETKSA-N
MW294.31 g/mol
LogP3.18
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol

1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol (PubChem CID 135402545) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol
PubChem CID135402545
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2ccccc2)=C(O)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O3/c18-17-16(11-4-2-1-3-5-11)13(20)9-19(17)12-6-7-14-15(8-12)22-10-21-14/h1-8,18,20H,9-10H2/b18-17-
InChIKeyANJDTJVGOTZACW-ZCXUNETKSA-N
XLogP3.18
TPSA65.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol (CID 135402545) is 1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol is [H]/N=C1/C(c2ccccc2)=C(O)CN1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol?
The InChIKey is ANJDTJVGOTZACW-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-17-16(11-4-2-1-3-5-11)13(20)9-19(17)12-6-7-14-15(8-12)22-10-21-14/h1-8,18,20H,9-10H2/b18-17-.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol?
1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol has a molecular weight of 294.31 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-imino-4-phenyl-2H-pyrrol-3-ol is sourced from PubChem (CID 135402545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).